Structure Database (LMSD)

Common Name
Quercetin 3-(6''''-caffeylsophorotrioside)
Systematic Name
Synonyms
LM ID
LMPK12112152
Formula
C42H46O25
Exact Mass
Calculate m/z
950.232825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XXCKFJNPDRDYOK-CSMFWIJVSA-N
InChi (Click to copy)
InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C3C=C(O)C(O)=CC=3)OC3C=C(O)C=C(O)C=3C2=O)O1)(/C=C/C1C=CC(O)=C(O)C=1)=O

Other Databases

METABOLOMICS ID
FL5FACGL0067
PubChem CID
101929534

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 790.47
Topological Polar Surface Area 421.55
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 25
logP 2.84
Molar Refractivity 226.18

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Created at
-
Updated at
10th Dec 2021